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ASINEX-ZINC04934430

 MMsINC code: MMs00405279
Type: Neutral
Formula: C16H29N3O2
SMILES:   O=C(NCCCC)C1N(CCC1)C(=O)NC1CCCCC1
InChI:   InChI=1/C16H29N3O2/c1-2-3-11-17-15(20)14-10-7-12-19(14)16(21)18-13-8-5-4-6-9-13/h13-14H,2-12H2,1H3,(H,17,20)(H,18,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=21.0498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.427 g/mol  logS: -2.73863  SlogP: 2.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507482  Sterimol/B1: 2.38017  Sterimol/B2: 2.9282  Sterimol/B3: 3.76522
  Sterimol/B4: 8.72793  Sterimol/L: 16.9786 
 
 Surface and Volume Properties
  Accessible surface: 596.032  Positive charged surface: 481.529  Negative charged surface: 114.503  Volume: 311.875
  Hydrophobic surface: 516.523  Hydrophilic surface: 79.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.